mirror of https://gitlab.com/QEF/q-e.git
426 lines
19 KiB
Plaintext
426 lines
19 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 26Mar2021 at 13:44:53
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 8 processors
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MPI processes distributed on 2 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 271 271 68 7036 7036 881
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Max 272 272 69 7038 7038 882
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Sum 2175 2175 545 56299 56299 7049
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 10.3290 a.u.
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unit-cell volume = 1645.9647 (a.u.)^3
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number of atoms/cell = 28
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number of atomic types = 3
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number of electrons = 92.00
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number of Kohn-Sham states= 46
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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scf convergence threshold = 1.0E-07
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA-PW-PBX-PBC
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( 1 4 3 4 0 0 0)
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celldm(1)= 10.329039 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.999999 0.000000 -0.001183 )
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a(2) = ( 0.000000 1.599049 0.000000 )
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a(3) = ( -0.026738 0.000000 0.934101 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000035 -0.000000 0.028626 )
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b(2) = ( -0.000000 0.625372 -0.000000 )
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b(3) = ( 0.001266 -0.000000 1.070584 )
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PseudoPot. # 1 for C read from file:
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/home/users/sgoger/espresso/pseudo/C.pbe-hgh.UPF
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MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71
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Pseudo is Norm-conserving, Zval = 4.0
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Generated in analytical, separable form
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Using radial grid of 1073 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 2 for O read from file:
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/home/users/sgoger/espresso/pseudo/O.pbe-hgh.UPF
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MD5 check sum: 631417d4da25374a53828d646ac41374
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Pseudo is Norm-conserving, Zval = 6.0
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Generated in analytical, separable form
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Using radial grid of 1095 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 3 for H read from file:
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/home/users/sgoger/espresso/pseudo/H.pbe-hgh.UPF
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MD5 check sum: 5f350582108a937bec95f27f5610ab08
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Pseudo is Norm-conserving, Zval = 1.0
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Generated in analytical, separable form
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Using radial grid of 929 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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C 4.00 12.01100 C ( 1.00)
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O 6.00 15.99900 O ( 1.00)
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H 1.00 1.00800 H ( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.9493053 1.3313838 0.8422779 )
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2 H tau( 2) = ( 0.0239485 0.2676599 0.0906531 )
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3 H tau( 3) = ( 0.9626791 1.0672000 0.3752178 )
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4 H tau( 4) = ( 0.0105747 0.5318620 0.5576949 )
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5 H tau( 5) = ( 0.1828064 1.4273608 0.1333543 )
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6 H tau( 6) = ( 0.7904657 0.1717012 0.7995584 )
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7 H tau( 7) = ( 0.1694325 0.9712230 0.6004144 )
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8 H tau( 8) = ( 0.8038212 0.6278390 0.3325166 )
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9 H tau( 9) = ( 0.5338013 1.4142248 0.5535419 )
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10 H tau( 10) = ( 0.4394525 0.1848189 0.3793891 )
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11 H tau( 11) = ( 0.5471751 0.9843407 0.0864818 )
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12 H tau( 12) = ( 0.4260970 0.6147030 0.8464309 )
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13 C tau( 13) = ( 0.0563677 1.4909735 0.9051222 )
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14 C tau( 14) = ( 0.9169043 0.1080702 0.0277905 )
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15 C tau( 15) = ( 0.0697233 0.9075920 0.4380804 )
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16 C tau( 16) = ( 0.9035305 0.6914517 0.4948506 )
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17 C tau( 17) = ( 0.2421380 1.5453654 0.7082833 )
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18 C tau( 18) = ( 0.7311341 0.0536966 0.2246294 )
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19 C tau( 19) = ( 0.2554935 0.8532185 0.2412232 )
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20 C tau( 20) = ( 0.7177603 0.7458435 0.6916895 )
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21 O tau( 21) = ( 0.2340881 0.1297318 0.5752767 )
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22 O tau( 22) = ( 0.7391840 1.4693119 0.3576361 )
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23 O tau( 23) = ( 0.2474619 0.6697900 0.1082349 )
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24 O tau( 24) = ( 0.7258102 0.9292536 0.8246961 )
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25 O tau( 25) = ( 0.4132537 1.3756767 0.6912687 )
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26 O tau( 26) = ( 0.5600001 0.2233670 0.2416440 )
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27 O tau( 27) = ( 0.4266275 1.0228889 0.2242086 )
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28 O tau( 28) = ( 0.5466262 0.5761548 0.7087041 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 56299 G-vectors FFT dimensions: ( 45, 72, 40)
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Estimated max dynamical RAM per process > 8.20 MB
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Estimated total dynamical RAM > 65.56 MB
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TS-vdW initialization
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---------------------
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Determining TS-vdW damping function parameters...
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ddamp = 20.000000
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sR = 0.940000
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Initializing species # 1 with atomic symbol C
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Radial grid parameter: NrgpA is 1073.
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Radial grid parameter: gfctrA is 0.000152.
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Radial grid parameter: dxA is 0.012500.
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The number of valence electrons, eref, is 3.999999999999997.
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The reference free atom volume, vref, is 38.993216949035357 bohr^3.
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Determining intial radial grid cutoff...
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An acceptable radial grid cutoff was determined by retaining 871 of 1073 radial grid points.
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The magnitude of the atomic pseudo-density at the radial grid cutoff is 8.392136E-07.
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Using this radial grid cutoff value of 8.030449715183140 au:
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The free atom volume computed with this cutoff is 38.613679229316084 bohr^3 with an error of 0.973%.
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Linear grid spacing was computed as: 0.009030449715183 bohr.
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The free atom static dipole polarizability is 12.000000 bohr^3.
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The free atom homonuclear C6 coefficient is 46.600000 Hartree bohr^6.
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The free atom vdW radius is 3.590000 bohr.
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Initializing species # 2 with atomic symbol O
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Radial grid parameter: NrgpA is 1095.
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Radial grid parameter: gfctrA is 0.000114.
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Radial grid parameter: dxA is 0.012500.
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The number of valence electrons, eref, is 6.000000000000001.
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The reference free atom volume, vref, is 23.754481633210307 bohr^3.
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Determining intial radial grid cutoff...
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An acceptable radial grid cutoff was determined by retaining 873 of 1095 radial grid points.
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The magnitude of the atomic pseudo-density at the radial grid cutoff is 2.458118E-06.
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Using this radial grid cutoff value of 6.175306138191277 au:
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The free atom volume computed with this cutoff is 23.526242825574691 bohr^3 with an error of 0.961%.
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Linear grid spacing was computed as: 0.007175306138191 bohr.
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The free atom static dipole polarizability is 5.400000 bohr^3.
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The free atom homonuclear C6 coefficient is 15.600000 Hartree bohr^6.
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The free atom vdW radius is 3.190000 bohr.
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Initializing species # 3 with atomic symbol H
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Radial grid parameter: NrgpA is 929.
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Radial grid parameter: gfctrA is 0.000912.
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Radial grid parameter: dxA is 0.012500.
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The number of valence electrons, eref, is 0.999999999260514.
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The reference free atom volume, vref, is 10.492811406045197 bohr^3.
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Determining intial radial grid cutoff...
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An acceptable radial grid cutoff was determined by retaining 727 of 929 radial grid points.
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The magnitude of the atomic pseudo-density at the radial grid cutoff is 2.570415E-07.
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Using this radial grid cutoff value of 7.964546459034777 au:
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The free atom volume computed with this cutoff is 10.391898524434245 bohr^3 with an error of 0.962%.
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Linear grid spacing was computed as: 0.008964546459035 bohr.
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The free atom static dipole polarizability is 4.500000 bohr^3.
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The free atom homonuclear C6 coefficient is 6.500000 Hartree bohr^6.
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The free atom vdW radius is 3.100000 bohr.
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Frequency grid relative error: 0.12418110983958286E-009
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Will use parallel mode: none
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Initial potential from superposition of free atoms
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starting charge 91.99954, renormalised to 92.00000
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Starting wfcs are 76 randomized atomic wfcs
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total cpu time spent up to now is 1.4 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 1.9 secs
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total energy = -349.59957408 Ry
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estimated scf accuracy < 2.22444925 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.42E-03, avg # of iterations = 3.0
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total cpu time spent up to now is 2.4 secs
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total energy = -350.01527875 Ry
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estimated scf accuracy < 0.69697586 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.58E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 2.9 secs
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total energy = -350.16145616 Ry
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estimated scf accuracy < 0.02261409 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.46E-05, avg # of iterations = 5.0
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total cpu time spent up to now is 3.4 secs
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total energy = -350.16366916 Ry
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estimated scf accuracy < 0.01447824 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.57E-05, avg # of iterations = 3.0
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total cpu time spent up to now is 3.9 secs
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total energy = -350.16524391 Ry
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estimated scf accuracy < 0.00106762 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.16E-06, avg # of iterations = 5.0
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total cpu time spent up to now is 4.4 secs
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total energy = -350.16573893 Ry
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estimated scf accuracy < 0.00020365 Ry
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iteration # 7 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.21E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 4.9 secs
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total energy = -350.16575178 Ry
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estimated scf accuracy < 0.00003167 Ry
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iteration # 8 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.44E-08, avg # of iterations = 5.0
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total cpu time spent up to now is 5.4 secs
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total energy = -350.16576536 Ry
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estimated scf accuracy < 0.00001997 Ry
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iteration # 9 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.17E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 5.9 secs
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total energy = -350.16576640 Ry
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estimated scf accuracy < 0.00000178 Ry
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iteration # 10 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.93E-09, avg # of iterations = 5.0
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total cpu time spent up to now is 6.5 secs
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total energy = -350.16576764 Ry
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estimated scf accuracy < 0.00000110 Ry
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iteration # 11 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.19E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 6.9 secs
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total energy = -350.16576798 Ry
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estimated scf accuracy < 0.00000041 Ry
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iteration # 12 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.51E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 8.6 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 7049 PWs) bands (ev):
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-21.5157 -21.4380 -21.0595 -21.0556 -19.1835 -19.1036 -18.8022 -18.7712
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-12.8188 -12.7780 -10.3762 -10.3023 -8.7912 -8.6336 -7.2531 -7.0940
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-6.2024 -6.1161 -5.0634 -4.9316 -4.8122 -4.6689 -4.5422 -4.5039
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-4.3125 -4.2853 -4.2162 -4.1649 -3.0825 -3.0100 -2.2175 -2.1261
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-1.9739 -1.8989 -1.8003 -1.4741 -1.2462 -1.2194 -0.6859 -0.6402
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-0.3509 -0.2093 0.4464 0.5467 0.6846 0.8046
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highest occupied level (ev): 0.8046
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! total energy = -350.31040748 Ry
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estimated scf accuracy < 5.8E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -205.25224305 Ry
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hartree contribution = 138.32275724 Ry
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xc contribution = -90.66720838 Ry
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ewald contribution = -192.56907373 Ry
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Dispersion Correction = -0.14463956 Ry
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convergence has been achieved in 12 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 3 force = -0.00743876 -0.01238336 -0.00232923
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atom 2 type 3 force = 0.00748541 0.01240697 0.00232102
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atom 3 type 3 force = -0.00743539 0.01232315 -0.00228786
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atom 4 type 3 force = 0.00749129 -0.01243171 0.00234341
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atom 5 type 3 force = 0.00472449 -0.00619602 0.01640421
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atom 6 type 3 force = -0.00469813 0.00617375 -0.01637498
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atom 7 type 3 force = 0.00469229 0.00616255 0.01634427
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atom 8 type 3 force = -0.00470379 -0.00618555 -0.01637684
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atom 9 type 3 force = 0.02692776 0.01572567 -0.03963631
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atom 10 type 3 force = -0.02684910 -0.01571474 0.03955351
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atom 11 type 3 force = 0.02690900 -0.01573404 -0.03962523
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atom 12 type 3 force = -0.02698109 0.01574448 0.03969678
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atom 13 type 1 force = -0.00817746 -0.00998959 0.01305688
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atom 14 type 1 force = 0.00812259 0.01003827 -0.01307375
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atom 15 type 1 force = -0.00807118 0.01015747 0.01300459
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atom 16 type 1 force = 0.00807293 -0.00999926 -0.01309650
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atom 17 type 1 force = -0.02325092 -0.00187035 0.02399664
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atom 18 type 1 force = 0.02321372 0.00163718 -0.02386406
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atom 19 type 1 force = -0.02320837 0.00180030 0.02407244
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atom 20 type 1 force = 0.02318790 -0.00195618 -0.02401335
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atom 21 type 2 force = -0.02295955 0.09227915 -0.05518398
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atom 22 type 2 force = 0.02295916 -0.09208423 0.05506202
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atom 23 type 2 force = -0.02299907 -0.09228638 -0.05519517
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atom 24 type 2 force = 0.02296462 0.09232080 0.05519294
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atom 25 type 2 force = 0.02681768 -0.09574395 0.05081206
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atom 26 type 2 force = -0.02686952 0.09572452 -0.05073802
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atom 27 type 2 force = 0.02677249 0.09579163 0.05083459
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atom 28 type 2 force = -0.02669900 -0.09571050 -0.05090007
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Total force = 0.341093 Total SCF correction = 0.000158
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -1011.84
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-0.00712813 -0.00000006 -0.00020974 -1048.58 -0.01 -30.85
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-0.00000006 -0.00655648 0.00000026 -0.01 -964.49 0.04
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-0.00020974 0.00000026 -0.00695035 -30.85 0.04 -1022.43
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Writing output data file ./pwscf.save/
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init_run : 1.30s CPU 1.32s WALL ( 1 calls)
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electrons : 7.07s CPU 7.22s WALL ( 1 calls)
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forces : 0.42s CPU 0.42s WALL ( 1 calls)
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stress : 0.78s CPU 0.79s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.07s CPU 0.08s WALL ( 1 calls)
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potinit : 0.75s CPU 0.76s WALL ( 1 calls)
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hinit0 : 0.39s CPU 0.39s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.79s CPU 1.84s WALL ( 12 calls)
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sum_band : 0.18s CPU 0.18s WALL ( 12 calls)
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v_of_rho : 5.45s CPU 5.55s WALL ( 13 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 12 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.01s WALL ( 25 calls)
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cegterg : 1.79s CPU 1.83s WALL ( 12 calls)
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Called by *egterg:
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cdiaghg : 0.18s CPU 0.18s WALL ( 52 calls)
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h_psi : 1.03s CPU 1.06s WALL ( 53 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 40 calls)
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Called by h_psi:
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h_psi:calbec : 0.03s CPU 0.03s WALL ( 53 calls)
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vloc_psi : 0.95s CPU 0.98s WALL ( 53 calls)
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add_vuspsi : 0.03s CPU 0.03s WALL ( 53 calls)
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General routines
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calbec : 0.04s CPU 0.04s WALL ( 58 calls)
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fft : 0.10s CPU 0.11s WALL ( 137 calls)
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ffts : 0.01s CPU 0.01s WALL ( 12 calls)
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fftw : 1.03s CPU 1.06s WALL ( 3920 calls)
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Parallel routines
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PWSCF : 9.64s CPU 9.90s WALL
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This run was terminated on: 13:45: 3 26Mar2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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